Nordihydroguaiaretic acid(500-38-9) MS
Product NameNordihydroguaiaretic acid
CAS500-38-9
Molecular FormulaC18H22O4
Molecular Weight302.36
InChIInChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChIKey HCZKYJDFEPMADG-UHFFFAOYSA-N
SmilesC(C1=CC=C(O)C(O)=C1)C(C)C(C)CC1=CC=C(O)C(O)=C1
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MassMS-IW-0725 4,4'-(2,3-dimethyltetramethylene)dipyrocatechol C18H22O4 (Mass of molecular ion: 302)
Source Temperature: 190 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 5.0 41.0 1.3 51.0 1.2 69.0 1.9 77.0 3.9 105.0 1.7 106.0 1.1 110.0 1.0 123.0 100.0 124.0 39.4 125.0 3.3 137.0 7.5 138.0 1.3 151.0 4.2 163.0 1.2 178.0 2.6 179.0 2.1 302.0 30.2 303.0 6.1 316.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C18 H22 O4 0.034 g : 0.5 ml DMSO-d6 4,4'-(2,3-dimethyltetramethylene)dipyrocatechol 
Assign. Shift(ppm)
A *1 8.65 B *1 8.62 C 6.629 D 6.539 E 6.399 F *2 2.577 G *2 2.105 J 1.61 K 0.753
Hz ppm Int.3458.25 8.654 134 3445.74 8.622 132 2653.81 6.641 623 2649.38 6.630 47 2645.87 6.621 756 2614.59 6.543 588 2612.61 6.538 620 2562.26 6.412 334 2560.27 6.407 316 2554.17 6.392 286 2552.19 6.387 275 1039.43 2.601 135 1034.70 2.590 142 1026.15 2.568 160 1021.42 2.556 157 852.51 2.134 136 843.35 2.111 166 839.23 2.100 143 830.08 2.078 135 653.84 1.637 74 647.43 1.620 121 644.53 1.613 113 641.33 1.605 120 635.07 1.590 72 304.41 0.762 1000 297.70 0.745 959
in DMSO-d6
KBr disc
nujol mull
